[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C28H33ClN2O3 — CID 18833508

IUPAC[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)C/C2=N\OC(=O)C12CCC(C)(C(=O)C1)C2(C)C
InChIInChI=1S/C28H33ClN2O3/c1-17-13-20-21(14-25(2,3)15-22(20)31(17)19-9-7-18(29)8-10-19)30-34-24(33)28-12-11-27(6,23(32)16-28)26(28,4)5/h7-10,13H,11-12,14-16H2,1-6H3/b30-21+
InChIKeyNWKYSDPGOGDTKY-MWAVMZGNSA-N
MW481.04 g/mol
LogP6.44
Rot. Bonds3

About [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 18833508) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID18833508
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)C/C2=N\OC(=O)C12CCC(C)(C(=O)C1)C2(C)C
InChIInChI=1S/C28H33ClN2O3/c1-17-13-20-21(14-25(2,3)15-22(20)31(17)19-9-7-18(29)8-10-19)30-34-24(33)28-12-11-27(6,23(32)16-28)26(28,4)5/h7-10,13H,11-12,14-16H2,1-6H3/b30-21+
InChIKeyNWKYSDPGOGDTKY-MWAVMZGNSA-N
XLogP6.44
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
CID 18833480
[(E)-[1-(4-bromophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] N-(4-chlorophenyl)carbamate
CID 18833539
[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4-chlorobenzoate
CID 18833447
[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate
CID 18833366
[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 4-bromobenzoate
CID 18833374
[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] (E)-3-phenylprop-2-enoate
CID 18833399
4-[(4Z)-2,6,6-trimethyl-4-phenylmethoxyimino-5,7-dihydroindol-1-yl]benzamide
CID 87286494
4-[(4Z)-2,6,6-trimethyl-4-(2-methylpropoxyimino)-5,7-dihydroindol-1-yl]benzamide
CID 87213174
[(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate
CID 18833418
1-(4-ethoxyphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267575
2-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11856028
1-(3,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 3247774

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 18833508) is [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is Cc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)C/C2=N\OC(=O)C12CCC(C)(C(=O)C1)C2(C)C.
What is the InChIKey of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NWKYSDPGOGDTKY-MWAVMZGNSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-17-13-20-21(14-25(2,3)15-22(20)31(17)19-9-7-18(29)8-10-19)30-34-24(33)28-12-11-27(6,23(32)16-28)26(28,4)5/h7-10,13H,11-12,14-16H2,1-6H3/b30-21+.
What are the key properties of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 481.04 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 18833508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).